3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 159644076) has the molecular formula C73H52Cl3FN24O3 and a molecular weight of 1438.74 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name	3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID	159644076
Molecular Formula	C73H52Cl3FN24O3
Molecular Weight	1438.74 g/mol
Exact Mass	1436.37
IUPAC Name	3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
SMILES	Cc1cccc(-n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c3c2=O)c1.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChI	InChI=1S/C25H19ClN8O.C24H16ClFN8O.C24H17ClN8O/c1-14-4-2-6-17(8-14)34-18(9-15-5-3-7-19(26)20(15)25(34)35)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16;25-16-5-3-4-13-8-15(34(24(35)19(13)16)18-7-2-1-6-17(18)26)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14;25-18-8-4-5-14-9-17(33(24(34)19(14)18)16-6-2-1-3-7-16)12-32-23-20(22(26)27-13-28-23)21(31-32)15-10-29-30-11-15/h2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29);1-10,12H,11H2,(H,30,31)(H2,27,28,29);1-11,13H,12H2,(H,29,30)(H2,26,27,28)
InChIKey	MQSPMVHZKSCKGA-UHFFFAOYSA-N
XLogP	11.86
TPSA	360.90 Å²
H-Bond Donors	6
H-Bond Acceptors	24
Rotatable Bonds	12
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1438.74
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Analyze 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one (CID 159644076) is 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one is Cc1cccc(-n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c3c2=O)c1.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F.

What is the InChIKey of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?

The InChIKey is MQSPMVHZKSCKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8O.C24H16ClFN8O.C24H17ClN8O/c1-14-4-2-6-17(8-14)34-18(9-15-5-3-7-19(26)20(15)25(34)35)12-33-24-21(23(27)28-13-29-24)22(32-33)16-10-30-31-11-16;25-16-5-3-4-13-8-15(34(24(35)19(13)16)18-7-2-1-6-17(18)26)11-33-23-20(22(27)28-12-29-23)21(32-33)14-9-30-31-10-14;25-18-8-4-5-14-9-17(33(24(34)19(14)18)16-6-2-1-3-7-16)12-32-23-20(22(26)27-13-28-23)21(31-32)15-10-29-30-11-15/h2-11,13H,12H2,1H3,(H,30,31)(H2,27,28,29);1-10,12H,11H2,(H,30,31)(H2,27,28,29);1-11,13H,12H2,(H,29,30)(H2,26,27,28).

What are the key properties of 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?

Where does this data come from?

All data for 3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-fluorophenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(3-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159644076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).